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PUBCHEM-ZINC02419854

 MMsINC code: MMs02887370
Type: Neutral
Formula: C21H24N4O2
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)C1CCCCC1)-c1cc(OCC)ccc1
InChI:   InChI=1/C21H24N4O2/c1-2-26-15-10-6-9-14(11-15)19-18-17(13-7-4-3-5-8-13)16(12-22)20(23)27-21(18)25-24-19/h6,9-11,13,17H,2-5,7-8,23H2,1H3,(H,24,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=82.7944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -7.15434  SlogP: 4.22558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14704  Sterimol/B1: 3.36062  Sterimol/B2: 5.06896  Sterimol/B3: 5.64834
  Sterimol/B4: 6.04176  Sterimol/L: 16.3628 
 
 Surface and Volume Properties
  Accessible surface: 609.931  Positive charged surface: 406.946  Negative charged surface: 202.985  Volume: 354.625
  Hydrophobic surface: 402.183  Hydrophilic surface: 207.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.